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Information card for entry 8101909
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| Coordinates | 8101909.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 1-(4-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone |
|---|---|
| Formula | C11 H9 Cl N2 O S |
| Calculated formula | C11 H9 Cl N2 O S |
| SMILES | s1c(nnc1C)CC(=O)c1ccc(Cl)cc1 |
| Title of publication | Crystal structure of 1-(4-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol- 2-yl)ethanone, C~11~H~9~ClN~2~OS |
| Authors of publication | Frey, W.; Haug, E.; Kantlehner, W. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 1 |
| Pages of publication | 43 - 44 |
| a | 14.1019 ± 0.0017 Å |
| b | 14.5952 ± 0.0014 Å |
| c | 5.5101 ± 0.0005 Å |
| α | 90° |
| β | 92.309 ± 0.009° |
| γ | 90° |
| Cell volume | 1133.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.0845 |
| Weighted residual factors for significantly intense reflections | 0.2155 |
| Weighted residual factors for all reflections included in the refinement | 0.2472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101909.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101909.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101909.cif |
| 107946 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101909.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101909.cif |
| 12648 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101909 via cif-deposit CGI script. |
8101909.cif |
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Users of the data should acknowledge the original authors of the
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